benzyl 1-[[6-cyclopropyl-8-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]methyl]pyrazole-4-carboxylate

C23H22N4O3 — CID 139487517

IUPACbenzyl 1-[[6-cyclopropyl-8-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]methyl]pyrazole-4-carboxylate
SMILESO=C(OCc1ccccc1)c1cnn(Cc2cn3cc(C4CC4)cc(CO)c3n2)c1
InChIInChI=1S/C23H22N4O3/c28-14-19-8-18(17-6-7-17)10-26-12-21(25-22(19)26)13-27-11-20(9-24-27)23(29)30-15-16-4-2-1-3-5-16/h1-5,8-12,17,28H,6-7,13-15H2
InChIKeyHCNDAULJWAVDGS-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.31
Rot. Bonds7

About benzyl 1-[[6-cyclopropyl-8-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]methyl]pyrazole-4-carboxylate

benzyl 1-[[6-cyclopropyl-8-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]methyl]pyrazole-4-carboxylate (PubChem CID 139487517) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is benzyl 1-[[6-cyclopropyl-8-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[[6-cyclopropyl-8-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]methyl]pyrazole-4-carboxylate
PubChem CID139487517
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Namebenzyl 1-[[6-cyclopropyl-8-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]methyl]pyrazole-4-carboxylate
SMILESO=C(OCc1ccccc1)c1cnn(Cc2cn3cc(C4CC4)cc(CO)c3n2)c1
InChIInChI=1S/C23H22N4O3/c28-14-19-8-18(17-6-7-17)10-26-12-21(25-22(19)26)13-27-11-20(9-24-27)23(29)30-15-16-4-2-1-3-5-16/h1-5,8-12,17,28H,6-7,13-15H2
InChIKeyHCNDAULJWAVDGS-UHFFFAOYSA-N
XLogP3.31
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl 1-[[6-cyclopropyl-8-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]methyl]pyrazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-[[6-cyclopropyl-8-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]methyl]pyrazole-4-carboxylate?
The IUPAC name of benzyl 1-[[6-cyclopropyl-8-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]methyl]pyrazole-4-carboxylate (CID 139487517) is benzyl 1-[[6-cyclopropyl-8-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for benzyl 1-[[6-cyclopropyl-8-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for benzyl 1-[[6-cyclopropyl-8-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]methyl]pyrazole-4-carboxylate is O=C(OCc1ccccc1)c1cnn(Cc2cn3cc(C4CC4)cc(CO)c3n2)c1.
What is the InChIKey of benzyl 1-[[6-cyclopropyl-8-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]methyl]pyrazole-4-carboxylate?
The InChIKey is HCNDAULJWAVDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c28-14-19-8-18(17-6-7-17)10-26-12-21(25-22(19)26)13-27-11-20(9-24-27)23(29)30-15-16-4-2-1-3-5-16/h1-5,8-12,17,28H,6-7,13-15H2.
What are the key properties of benzyl 1-[[6-cyclopropyl-8-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]methyl]pyrazole-4-carboxylate?
benzyl 1-[[6-cyclopropyl-8-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]methyl]pyrazole-4-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[[6-cyclopropyl-8-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 139487517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).